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Molecule
L-Tyrosine, Sodium Salt (1:2)
CAS: 69847-45-6 · C9H11NNa2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69847-45-6
- Molecular Formula
- C9H11NNa2O3
- Molecular Mass
- 227.17 g/mol
Identifiers
CAS Registry Number
69847-45-6
SMILES
N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Na].[Na]
InChI Key
NKQKDBKPUPDYCQ-JZGIKJSDSA-N
InChI
InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/t8-;;/m0../s1
Names and Synonyms
- L-Tyrosine, Sodium Salt (1:2) Systematic Name
- L-Tyrosine, sodium salt (1:2) Synonym
- L-Tyrosine, disodium salt Synonym
- Disodium L-tyrosinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.17 g/mol | CAS Common Chemistry |
| 227.171 g/mol | RDKit | |
| 229.187 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3.2Na/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h1-4,8,11H,5,10H2,(H,12,13);;/t8-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NKQKDBKPUPDYCQ-JZGIKJSDSA-N | CAS Common Chemistry |
| Name | L-Tyrosine, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | -0.4150000000000001 | RDKit |
| -0.415 | RDKit | |
| Molar Refractivity | 58.930000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.05343177199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 227.17 g/mol. Edit any field — others recompute live.
